/*
 *  create3Ddata.h
 *  testProject
 *
 *  Created by Christoph Seitz on 21.04.08.
 *  Copyright 2008 __MyCompanyName__. All rights reserved.
 *
 */
#include <string.h>
#include <stdlib.h>
#include <string.h>
#include <math.h>
#include "molFile.h"
#include "typedefs_c3d.h"
static bndlng bndl[25] = {
{"C1C\0\0",0.154},
{"N1H\0\0",0.111},
{"C2C\0\0",0.133},
{"C3C\0\0",0.120},
{"C1H\0\0",0.108},
{"C1Cl\0",0.177},
{"C1Br\0",0.228},
{"C1I\0\0",0.2013},
{"C1F\0\0",0.138},
{"C1N\0\0",0.147},
{"C2N\0\0",0.122},
{"C3N\0\0",0.111},
{"C1O\0\0",0.143},
{"C2O\0\0",0.119},
{"O2O\0\0",0.180},
{"O1H\0\0",0.096},
{"Cl1H\0",0.127},
{"F1H",0.092},
{"I1H",0.161},
{"Br1H",0.141},
{"Cl1Cl",0.199},
{"F1F",0.142},
{"I1I",0.267},
{"Br1Br",0.228},
{"H1H",0.074}
};
static bndlng bndr[9]={
{"O\0",0.066},
{"C\0",0.0772},
{"H\0",0.0373},
{"Cl",0.0994},
{"Br",0.1145},
{"I\0",0.1331},
{"F\0",0.0709},
{"N\0",0.0710},
{"B\0",0.0830}};
float * molcolor(char * mol);
int calcmol(molek * current);
molek * calc3d (mld * ml);
int * checkbnd (molek * current);
float * rotate(vec v,vec v1,float ang);
float bndlngcalc(char * c1,char * c2,int count);
float  calcbndr(char * mol);